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@QCMM

Quantum Chemistry & Molecular Modeling Gruop

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  1. ffparaim ffparaim Public

    Derivation of non-bonded force field paramaters from Atom-in-Molecules density partitioning

    Python 3

  2. workshop2017 workshop2017 Public

    Worshop repository of the "Symposium on Molecular Interactions in Chemistry and Biology 2017"

    HTML 2 4

  3. Advanced_md Advanced_md Public

    Jupyter Notebook 1

  4. dynqmprop dynqmprop Public

    Python tool for environment specific D-MBIS atomic charges derivation.

    Python 1

  5. beep beep Public

    A binding energy evaluation platform (BEEP) and database for molecules on interstellar ice-grain mantels

    Python 1 2

  6. cursoPCPy cursoPCPy Public

    Forked from gfrubi/TP17

    Respositorio del curso "Introducción a la programación en Python"

    Jupyter Notebook 2

Repositories

Showing 10 of 23 repositories
  • beep Public

    A binding energy evaluation platform (BEEP) and database for molecules on interstellar ice-grain mantels

    QCMM/beep’s past year of commit activity
    Python 1 BSD-3-Clause 2 0 0 Updated Jan 21, 2025
  • ffparaim Public

    Derivation of non-bonded force field paramaters from Atom-in-Molecules density partitioning

    QCMM/ffparaim’s past year of commit activity
    Python 3 MIT 0 0 0 Updated Oct 8, 2024
  • QCExplore Public
    QCMM/QCExplore’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Aug 10, 2023
  • ffparaim_amber Public

    Derivation of non-bonded non-polarizable force field parameters from Atom in Molecule properties.

    QCMM/ffparaim_amber’s past year of commit activity
    Python 0 1 0 0 Updated May 25, 2022
  • iodata Public Forked from theochem/iodata

    HORTON module for I/O with different file formats

    QCMM/iodata’s past year of commit activity
    Python 0 LGPL-3.0 48 0 0 Updated Mar 18, 2022
  • dynqmprop Public

    Python tool for environment specific D-MBIS atomic charges derivation.

    QCMM/dynqmprop’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Mar 17, 2022
  • QCFractal Public Forked from MolSSI/QCFractal

    A distributed compute and database platform for quantum chemistry.

    QCMM/QCFractal’s past year of commit activity
    Python 0 BSD-3-Clause 51 0 0 Updated Jan 30, 2022
  • QCPortal Public Forked from MolSSI/QCPortal

    A client interface to the QCArchive Project (read-only image of QCFractal)

    QCMM/QCPortal’s past year of commit activity
    Python 0 BSD-3-Clause 13 0 0 Updated Nov 5, 2021
  • geomeTRIC Public Forked from leeping/geomeTRIC

    Geometry optimization code that includes the TRIC coordinate system

    QCMM/geomeTRIC’s past year of commit activity
    Python 0 71 0 0 Updated Oct 18, 2021
  • cursosQC Public

    Material para cursos de química cuántica

    QCMM/cursosQC’s past year of commit activity
    Jupyter Notebook 0 2 0 0 Updated Jun 8, 2021
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